3-(1H-imidazol-2-yl)benzaldehyde

• ChemBase ID: 806729
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1(cc(ccc1)c1[nH]ccn1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C10H8N2O/c13-7-8-2-1-3-9(6-8)10-11-4-5-12-10/h1-7H,(H,11,12)
• InChIKey: ZRJPAQUHEOTJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)benzaldehyde
• Synonyms: 3-(1H-IMIDAZOL-2-YL)-BENZALDEHYDE

Database IDs

• CAS Number: 391668-64-7

CALCULATED PROPERTIES

• Acid pKa: 12.633584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92468405
• LogD (pH = 7.4): 1.5631735
• Log P: 1.5920484
• Molar Refractivity: 60.6984 cm^3
• Polarizability: 19.304478 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%